CID 6419718

Omigapil

Structural Information

Molecular Formula

C₁₉H₁₇NO

SMILES

CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31

InChI

InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

InChIKey

QLMMOGWZCFQAPU-UHFFFAOYSA-N

Compound name

N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 41
References: 834
Patents: 275.131 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.138276	165.7
[M+Na]+	298.120218	175.3
[M-H]-	274.123724	171.4
[M+NH4]+	293.164823	180.3
[M+K]+	314.094158	172.0
[M+H-H2O]+	258.128260	154.6
[M+HCOO]-	320.129201	181.4
[M+CH3COO]-	334.144851	175.8
[M+Na-2H]-	296.105666	171.6
[M]+	275.13045142	160.8
[M]-	275.13154858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe